3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.2481 0.6279 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -1.9711 0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7586 0.2406 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 2.6256 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1008 -1.9846 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 2.5635 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 0.5388 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 -2.9786 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 -0.7212 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 0.4828 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -0.4705 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -0.2060 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 -0.8110 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -1.8909 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 -1.6826 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 0.3152 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 1.6071 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 1.5216 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 1.0670 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -1.2274 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -0.9777 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 1.3167 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 0.2945 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 -2.1914 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3775 -0.1243 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 3.4798 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5209 -3.2546 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 2.8300 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6123 0.9809 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -2.5368 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 2.5473 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 1.8759 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -2.1957 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -3.2375 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -1.5560 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -1.9924 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 0.6096 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4599 -0.1437 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 -1.1205 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 3.8893 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 2.9377 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 4.3073 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 -3.2119 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -3.6755 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 -3.9357 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4222 2.1565 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 2.7265 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.8593 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 1.9316 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 0.2279 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6881 1.1308 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3
4.3 InChlKey
DYDFNKUHYXHWFM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
中文名称 |
英文名称 |
拉丁文名称 |
九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
龙须藤 |
Champion Bauhinia |
Bauhinia championii |
胜红蓟 |
Tropic Ageratum |
Ageratum conyzoides |
团级艾纳香 |
Glomerate Blumea |
Blumea glomerata |
7. 相关靶点
8. 相关疾病